GdNiGe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079303 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

GdNiGe3

MP-ID

mp-1079303

Elements

Sites

Density

7.7898

g/cm³

Volume

184.97

Å³

Cell a

11.0192

Cell b

11.0192

Cell c

4.1278

α Angle

90.00

β Angle

90.00

γ Angle

158.34

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.17	10.8230	3.3	(1,-1,0)
16.38	5.4115	5.9	(2,-2,0)
24.79	3.5912	6.9	(2,-1,0)
27.17	3.2820	3.3	(2,-2,1)
29.86	2.9922	4.7	(3,-2,0)
32.97	2.7164	24.8	(3,-3,1)
33.06	2.7093	100.0	(2,-1,1)
33.11	2.7058	10.3	(4,-4,0)
36.26	2.4776	7.5	(4,-3,0)
37.11	2.4227	11.9	(3,-2,1)
39.84	2.2629	5.4	(4,-4,1)
41.73	2.1646	1.7	(5,-5,0)
42.56	2.1243	8.2	(4,-3,1)
43.52	2.0797	21.5	(5,-4,0)
43.73	2.0702	25.0	(1,1,0)
43.87	2.0639	24.8	(0,0,2)
47.43	1.9170	4.6	(5,-5,1)
49.05	1.8573	6.1	(5,-4,1)
51.04	1.7894	2.1	(2,-1,2)
51.41	1.7773	2.8	(6,-5,0)
52.24	1.7510	1.2	(3,-1,1)
53.97	1.6989	1.7	(3,-2,2)
55.60	1.6529	7.2	(6,-6,1)
55.84	1.6465	10.9	(4,-2,1)

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Energy Properties

Formation Energy/atom

-0.58441

eV/atom

Energy/atom

-7.32948

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3295

eV/atom

Volume/atom

18.50

Å³

c/a Ratio

0.3746

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9813

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4763

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3164

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.046

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.600

Related Tasks

Related computation task IDs (4)

aaadncul aaadrmmc aaadzzbc aaaerlub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079303

Reference Citation

The crystal structure and related material properties of GdNiGe3 were obtained from the Materials Project database (MP-ID: mp-1079303, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_GdNiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.01922665
_cell_length_b   11.01922665
_cell_length_c   4.12776500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.34280946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdNiGe3
_chemical_formula_sum   'Gd2 Ni2 Ge6'
_cell_volume   184.97169430
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Gd  Gd0  1  0.16843600  0.83156400  0.50000000  1.0
  Gd  Gd1  1  0.83156400  0.16843600  0.50000000  1.0
  Ni  Ni2  1  0.38983000  0.61017000  0.00000000  1.0
  Ni  Ni3  1  0.61017000  0.38983000  0.00000000  1.0
  Ge  Ge4  1  0.28345200  0.71654800  0.00000000  1.0
  Ge  Ge5  1  0.71654800  0.28345200  0.00000000  1.0
  Ge  Ge6  1  0.44282600  0.55717400  0.50000000  1.0
  Ge  Ge7  1  0.55717400  0.44282600  0.50000000  1.0
  Ge  Ge8  1  0.05726100  0.94273900  0.00000000  1.0
  Ge  Ge9  1  0.94273900  0.05726100  0.00000000  1.0

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